Input 10-berkeleygw.01-gs.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_intel-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.177955059000000e+01 -3.177955062000000e+01 4.400000000000000e-08 3.000000248221113e-08 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.066113210000000e+00 -1.066113240000000e+00 5.330000000000000e-08 3.000000003972048e-08 PASS
Hartree energy 2.212394630000000e+00 2.212394640000000e+00 1.110000000000000e-07 -9.999999939225290e-09 PASS
Exchange energy -8.139282359999999e+00 -8.139282359999999e+00 4.070000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.500230210000000e+00 -1.500230220000000e+00 7.500000000000000e-08 1.000000016126990e-08 PASS
Kinetic energy 1.247882255000000e+01 1.247882256000000e+01 6.240000000000000e-08 -9.999999051046871e-09 PASS
External energy -5.400052320000000e+00 -5.400000000000000e+00 2.700000000000000e+00 -5.231999999999459e-05 PASS
WFN 3.379640000000000e+05 3.379640000000000e+05 1.690000000000000e+01 0.000000000000000e+00 PASS
RHO 4.181200000000000e+04 4.181200000000000e+04 2.090000000000000e+01 0.000000000000000e+00 PASS
VXC 4.181200000000000e+04 4.181200000000000e+04 2.090000000000000e+01 0.000000000000000e+00 PASS
vxc k 1 z 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 diag 1.800000000000000e+01 1.800000000000000e+01 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 offdiag 3.240000000000000e+02 3.240000000000000e+02 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 2 Re -1.077446027000000e+01 -1.077446028000000e+01 5.390000000000000e-08 1.000000082740371e-08 PASS
vxc k 1 2 Im 7.302259867000000e-17 0.000000000000000e+00 1.000000000000000e-10 7.302259867000000e-17 PASS
vxc k 1 8 8 Re -1.067157991000000e+01 -1.067157991500000e+01 5.500000000000000e-09 5.000000413701855e-09 PASS
vxc k 1 8 8 Im 3.651129933000000e-17 0.000000000000000e+00 1.000000000000000e-10 3.651129933000000e-17 PASS
vxc k 2 z 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
vxc k 2 diag 1.800000000000000e+01 1.800000000000000e+01 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 2 offdiag 3.240000000000000e+02 3.240000000000000e+02 1.000000000000000e-01 0.000000000000000e+00 PASS
vxc k 1 1 Re -1.067157991000000e+01 -1.067157991500000e+01 5.500000000000000e-09 5.000000413701855e-09 PASS
vxc k 1 1 Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
k-point 1 (x) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (y) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 1 (z) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.572350000000000e-01 -2.572350000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 8.479000000000000e-03 8.498000000000000e-03 4.250000000000000e-05 -1.899999999999992e-05 PASS
Eigenvalue 16 1.232310000000000e-01 1.232310000000000e-01 6.160000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 18 1.961810000000000e-01 1.961810000000000e-01 9.809999999999999e-06 0.000000000000000e+00 PASS
k-point 2 (x) -2.500000000000000e-01 -2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 2 (y) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
k-point 2 (z) 2.500000000000000e-01 2.500000000000000e-01 1.250000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue 1 -2.572350000000000e-01 -2.572350000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 8.479000000000000e-03 8.498000000000000e-03 4.250000000000000e-05 -1.899999999999992e-05 PASS
Eigenvalue 16 1.232310000000000e-01 1.232310000000000e-01 6.160000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 18 1.961810000000000e-01 1.961810000000000e-01 9.809999999999999e-06 0.000000000000000e+00 PASS
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